Vibrational Frequencies calculated at MP2/6-311G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A' |
3799 |
3610 |
93.66 |
39.80 |
0.30 |
0.46 |
| 2 |
A' |
1902 |
1808 |
222.65 |
9.86 |
0.75 |
0.86 |
| 3 |
A' |
1366 |
1298 |
167.06 |
7.59 |
0.52 |
0.69 |
| 4 |
A' |
1350 |
1283 |
162.56 |
15.43 |
0.29 |
0.44 |
| 5 |
A' |
921 |
875 |
206.44 |
7.95 |
0.11 |
0.19 |
| 6 |
A' |
677 |
643 |
9.18 |
7.13 |
0.54 |
0.70 |
| 7 |
A' |
597 |
567 |
10.16 |
3.66 |
0.70 |
0.82 |
| 8 |
A" |
770 |
732 |
7.80 |
0.15 |
0.75 |
0.86 |
| 9 |
A" |
461 |
438 |
133.81 |
2.58 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5921.8 cm
-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 5626.9 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.